(3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid

C28H37FN4O3 — CID 121242231

About (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid

(3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid (PubChem CID 121242231) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid
• PubChem CID: 121242231
• Molecular Formula: C28H37FN4O3
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.28
• IUPAC Name: (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid
• SMILES: O=C(O)C[C@@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
• InChI: InChI=1S/C28H37FN4O3/c29-28(9-8-24-7-6-21-4-2-11-30-27(21)31-24)10-12-32(20-28)19-23(18-26(34)35)22-3-1-5-25(17-22)33-13-15-36-16-14-33/h1,3,5-7,17,23H,2,4,8-16,18-20H2,(H,30,31)(H,34,35)/t23-,28-/m0/s1
• InChIKey: HKDUWRRLEDNORE-FIPFOOKPSA-N
• XLogP: 3.88
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid?

The IUPAC name of (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid (CID 121242231) is (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid.

What is the SMILES notation for (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid?

The canonical SMILES for (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid is O=C(O)C[C@@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1.

What is the InChIKey of (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid?

The InChIKey is HKDUWRRLEDNORE-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H37FN4O3/c29-28(9-8-24-7-6-21-4-2-11-30-27(21)31-24)10-12-32(20-28)19-23(18-26(34)35)22-3-1-5-25(17-22)33-13-15-36-16-14-33/h1,3,5-7,17,23H,2,4,8-16,18-20H2,(H,30,31)(H,34,35)/t23-,28-/m0/s1.

What are the key properties of (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid?

(3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid has a molecular weight of 496.63 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid is sourced from PubChem (CID 121242231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).